ethyl 2-carbamimidoylacetate

• ChemBase ID: 799610
• Molecular Formular: C5H10N2O2
• Molecular Mass: 130.1451
• Monoisotopic Mass: 130.07422757
• SMILES: C(=O)(CC(=N)N)OCC
• Canonical SMILES: CCOC(=O)CC(=N)N
• InChI: InChI=1S/C5H10N2O2/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H3,6,7)
• InChIKey: HSDKTLKBDJXJQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-carbamimidoylacetate
• IUPAC Traditional name: ethyl 2-carbamimidoylacetate
• Synonyms: ethyl 3-amino-3-iminopropanoate

Database IDs

• CAS Number: 50551-10-5

CALCULATED PROPERTIES

• Acid pKa: 16.33169
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9804616
• LogD (pH = 7.4): -2.9410205
• Log P: -0.5655297
• Molar Refractivity: 42.9218 cm^3
• Polarizability: 12.628454 Å^3
• Polar Surface Area: 76.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%